(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol

C16H22O9 — CID 162884808

IUPAC(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
SMILESCOc1cc([C@H]2O[C@H]3[C@H](O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)ccc1O
InChIInChI=1S/C16H22O9/c1-22-9-4-7(2-3-8(9)19)14-11(6-18)24-16-15(25-14)13(21)12(20)10(5-17)23-16/h2-4,10-21H,5-6H2,1H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1
InChIKeySCOGTMHNCINCBN-HQHBRHBDSA-N
MW358.34 g/mol
LogP-1.34
Rot. Bonds4

About (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol

(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol (PubChem CID 162884808) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol.

Molecular Properties

Compound Name(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
PubChem CID162884808
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
SMILESCOc1cc([C@H]2O[C@H]3[C@H](O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)ccc1O
InChIInChI=1S/C16H22O9/c1-22-9-4-7(2-3-8(9)19)14-11(6-18)24-16-15(25-14)13(21)12(20)10(5-17)23-16/h2-4,10-21H,5-6H2,1H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1
InChIKeySCOGTMHNCINCBN-HQHBRHBDSA-N
XLogP-1.34
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol with MolForge

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Launch Full Analysis

Related Compounds

3-(4-hydroxy-3-methoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 163080512
(2R,3S,4aR,6S,7S,8S,8aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 163014909
(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101497659
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958759
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154828001
(2S,3R,4R,5S,6S)-2-[4-[(3S,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958750
(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978174
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102420646
(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11992825
3-[(2S,3S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one
CID 162901741
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The IUPAC name of (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol (CID 162884808) is (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol.
What is the SMILES notation for (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The canonical SMILES for (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol is COc1cc([C@H]2O[C@H]3[C@H](O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)ccc1O.
What is the InChIKey of (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
The InChIKey is SCOGTMHNCINCBN-HQHBRHBDSA-N. The full InChI is InChI=1S/C16H22O9/c1-22-9-4-7(2-3-8(9)19)14-11(6-18)24-16-15(25-14)13(21)12(20)10(5-17)23-16/h2-4,10-21H,5-6H2,1H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol?
(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol has a molecular weight of 358.34 g/mol, XLogP of -1.34, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol is sourced from PubChem (CID 162884808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).